tert-butyl 2-(2-{[2-(tert-butoxy)-2-oxoethyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetamido)acetate

• ChemBase ID: 162519
• Molecular Formular: C20H35N3O8
• Molecular Mass: 445.5072
• Monoisotopic Mass: 445.2424151
• SMILES: C(=O)(CNC(=O)C(C(=O)NCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: O=C(C(C(=O)NCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H35N3O8/c1-18(2,3)29-12(24)10-21-15(26)14(23-17(28)31-20(7,8)9)16(27)22-11-13(25)30-19(4,5)6/h14H,10-11H2,1-9H3,(H,21,26)(H,22,27)(H,23,28)
• InChIKey: UTNMZRQXGAMGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-{[2-(tert-butoxy)-2-oxoethyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetamido)acetate
• IUPAC Traditional name: tert-butyl 2-(2-{[2-(tert-butoxy)-2-oxoethyl]carbamoyl}-2-[(tert-butoxycarbonyl)amino]acetamido)acetate
• Synonyms: N-Boc-aminomalamido-N,N'-Diacetic di-tert-Butyl Ester

Database IDs

• PubChem SID: 162256654
• PubChem CID: 71314146

CALCULATED PROPERTIES

• Acid pKa: 11.97047
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.52808064
• LogD (pH = 7.4): 0.52807045
• Log P: 0.52808076
• Molar Refractivity: 109.6129 cm^3
• Polarizability: 43.605373 Å^3
• Polar Surface Area: 149.13 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Crystalline Solid